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Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants
Vostok Holding Innovation Company, Sadik Azim 4th street, 15, Tashkent 700000, Uzbekistan
CEQUINOR, Chemistry Department, Faculty of Exact Sciences, La Plata University, C.C. 962, 1900 La Plata, Argentina
* Author to whom correspondence should be addressed.
Received: 13 May 2002 / Accepted: 30 October 2002 / Published: 15 April 2003
Abstract: Quantitative Structure-Activity Relationships based on molecular descriptors calculated with Correlation Weights of Local Graph Invariants were developed to model the toxicity of aliphatic compounds to the 50% population growth inhibition. The relationships were computed on the basis of Labeled Hydrogen- Filled Graphs and correlation weights were obtained by an optimization to render as large as possible correlation coefficients between log(IGC50-1) and descriptors calculated with correlation weights. Morgan extended connectivity indices of zero, first, and second orders, paths of lengths two and three and valence shells of second and third ranges have been tested as local invariants of the Labeled Hydrogen-Filled Graphs. The best quantitative relationship obtained from the optimization of correlation weights is that one based on the valence shell of range two. First, second, and third order fitting equations were determined and statistical results are better than other similar data for the same molecular set.
Keywords: Quantitative Structure-Activity Relationships (QSAR); Correlation Weights of Local Graph Invariants; 50% Population Growth Inhibition; Labeled Hydrogen-Filled Graphs
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Toropov, A.A.; Duchowicz, P.; Castro, E.A. Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants. Int. J. Mol. Sci. 2003, 4, 272-283.
Toropov AA, Duchowicz P, Castro EA. Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants. International Journal of Molecular Sciences. 2003; 4(5):272-283.
Toropov, Andrey A.; Duchowicz, Pablo; Castro, Eduardo A. 2003. "Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants." Int. J. Mol. Sci. 4, no. 5: 272-283.